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	hartrees
Energy at 0K	-156.743873
Energy at 298.15K	-156.753057
HF Energy	-156.121926
Nuclear repulsion energy	126.605886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3082	2967
2	A₁	3046	2932
3	A₁	1549	1492
4	A₁	1193	1149
5	A₁	1033	994
6	A₁	239	230
7	A₂	1250	1203
8	A₂	965	929
9	B₁	1267	1220
10	B₁	1170	1127
11	B₁	951	915
12	B₂	3112	2995
13	B₂	3037	2923
14	B₂	1515	1458
15	B₂	911	877
16	B₂	631	607
17	E	3094	2979
17	E	3094	2979
18	E	3039	2925
18	E	3039	2925
19	E	1508	1451
19	E	1508	1451
20	E	1300	1252
20	E	1300	1252
21	E	1256	1209
21	E	1256	1209
22	E	922	888
22	E	922	888
23	E	762	734
23	E	762	734

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.143
C2	0.000	-1.082	0.143
C3	-1.082	0.000	-0.143
C4	1.082	0.000	-0.143
H5	0.000	1.372	1.202
H6	0.000	1.990	-0.474
H7	0.000	-1.372	1.202
H8	0.000	-1.990	-0.474
H9	-1.372	0.000	-1.202
H10	-1.990	0.000	0.474
H11	1.372	0.000	-1.202
H12	1.990	0.000	0.474

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		2.1636	1.5563	1.5563	1.0986	1.0974	2.6727	3.1327	2.2048	2.2888	2.2048	2.2888
C2	2.1636		1.5563	1.5563	2.6727	3.1327	1.0986	1.0974	2.2048	2.2888	2.2048	2.2888
C3	1.5563	1.5563		2.1636	2.2048	2.2888	2.2048	2.2888	1.0986	1.0974	2.6727	3.1327
C4	1.5563	1.5563	2.1636		2.2048	2.2888	2.2048	2.2888	2.6727	3.1327	1.0986	1.0974
H5	1.0986	2.6727	2.2048	2.2048		1.7862	2.7438	3.7562	3.0897	2.5243	3.0897	2.5243
H6	1.0974	3.1327	2.2888	2.2888	1.7862		3.7562	3.9794	2.5243	2.9691	2.5243	2.9691
H7	2.6727	1.0986	2.2048	2.2048	2.7438	3.7562		1.7862	3.0897	2.5243	3.0897	2.5243
H8	3.1327	1.0974	2.2888	2.2888	3.7562	3.9794	1.7862		2.5243	2.9691	2.5243	2.9691
H9	2.2048	2.2048	1.0986	2.6727	3.0897	2.5243	3.0897	2.5243		1.7862	2.7438	3.7562
H10	2.2888	2.2888	1.0974	3.1327	2.5243	2.9691	2.5243	2.9691	1.7862		3.7562	3.9794
H11	2.2048	2.2048	2.6727	1.0986	3.0897	2.5243	3.0897	2.5243	2.7438	3.7562		1.7862
H12	2.2888	2.2888	3.1327	1.0974	2.5243	2.9691	2.5243	2.9691	3.7562	3.9794	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.074	C1	C3	H9	111.124
C1	C3	H10	118.173	C1	C4	C2	88.074
C1	C4	H11	111.124	C1	C4	H12	118.173
C2	C3	H9	111.124	C2	C3	H10	118.173
C2	C4	H11	111.124	C2	C4	H12	118.173
C3	C1	C4	88.074	C3	C1	H5	111.124
C3	C1	H6	118.173	C3	C2	C4	88.074
C3	C2	H7	111.124	C3	C2	H8	118.173
C4	C1	H5	111.124	C4	C1	H6	118.173
C4	C2	H7	111.124	C4	C2	H8	118.173
H5	C1	H6	108.860	H7	C2	H8	108.860
H9	C3	H10	108.860	H11	C4	H12	108.860

All results from a given calculation for C₄H₈ (cyclobutane)

using model chemistry: CCSD(T)/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: CCSD(T)/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (cyclobutane)